REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2b23_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLEXAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKXVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXXXXXXKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKXKNVV PLSDLLLEML DAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.620 174.600 0.034 0.000 1.055 305 S CA 0.000 58.214 58.200 0.023 0.000 1.107 305 S CB 0.000 63.226 63.200 0.043 0.000 0.593 306 L N 1.383 122.622 121.223 0.027 0.000 2.313 306 L HA 0.399 4.741 4.340 0.003 0.000 0.214 306 L C 2.852 179.735 176.870 0.021 0.000 1.119 306 L CA 1.736 56.586 54.840 0.017 0.000 0.809 306 L CB -0.987 41.077 42.059 0.008 0.000 0.933 306 L HN 0.874 nan 8.230 nan 0.000 0.449 307 A N -0.414 122.430 122.820 0.040 0.000 1.898 307 A HA -0.119 4.203 4.320 0.003 0.000 0.216 307 A C 2.086 179.675 177.584 0.008 0.000 1.181 307 A CA 1.418 53.468 52.037 0.021 0.000 0.620 307 A CB -0.589 18.426 19.000 0.025 0.000 0.819 307 A HN 0.304 nan 8.150 nan 0.000 0.442 308 L N 0.529 121.772 121.223 0.032 0.000 2.376 308 L HA -0.058 4.284 4.340 0.003 0.000 0.219 308 L C 2.486 179.359 176.870 0.004 0.000 1.133 308 L CA 1.773 56.623 54.840 0.017 0.000 0.816 308 L CB -0.257 41.829 42.059 0.045 0.000 0.933 308 L HN 0.531 nan 8.230 nan 0.000 0.449 309 S N -1.877 113.826 115.700 0.005 0.000 2.556 309 S HA 0.195 4.666 4.470 0.003 0.000 0.216 309 S C 0.716 175.308 174.600 -0.013 0.000 0.970 309 S CA -0.393 57.805 58.200 -0.004 0.000 0.912 309 S CB -0.330 62.870 63.200 -0.001 0.000 0.790 309 S HN 0.167 nan 8.310 nan 0.000 0.504 310 L N 3.299 124.512 121.223 -0.017 0.000 2.456 310 L HA 0.231 4.573 4.340 0.003 0.000 0.272 310 L C 1.197 178.042 176.870 -0.041 0.000 1.189 310 L CA -0.188 54.636 54.840 -0.026 0.000 0.846 310 L CB 0.658 42.701 42.059 -0.027 0.000 1.111 310 L HN 0.384 nan 8.230 nan 0.000 0.475 311 T N -0.551 113.971 114.554 -0.053 0.000 2.847 311 T HA 0.373 4.725 4.350 0.003 0.000 0.279 311 T C 1.150 175.783 174.700 -0.113 0.000 0.984 311 T CA -0.191 61.856 62.100 -0.087 0.000 0.988 311 T CB 1.551 70.364 68.868 -0.092 0.000 1.040 311 T HN 0.638 nan 8.240 nan 0.000 0.528 312 A N 1.023 123.723 122.820 -0.200 0.000 1.892 312 A HA -0.124 4.197 4.320 0.003 0.000 0.218 312 A C 2.033 179.537 177.584 -0.134 0.000 1.188 312 A CA 1.974 53.878 52.037 -0.221 0.000 0.631 312 A CB -1.176 17.509 19.000 -0.524 0.000 0.822 312 A HN 0.906 nan 8.150 nan 0.000 0.447 313 D N -0.647 119.662 120.400 -0.151 0.000 2.144 313 D HA -0.113 4.528 4.640 0.003 0.000 0.200 313 D C 2.224 178.516 176.300 -0.014 0.000 0.978 313 D CA 1.304 55.289 54.000 -0.024 0.000 0.833 313 D CB -0.406 40.401 40.800 0.013 0.000 0.961 313 D HN 0.650 nan 8.370 nan 0.000 0.470 314 Q N -0.341 119.439 119.800 -0.033 0.000 2.084 314 Q HA -0.135 4.206 4.340 0.003 0.000 0.202 314 Q C 2.081 178.071 176.000 -0.018 0.000 0.978 314 Q CA 0.949 56.740 55.803 -0.020 0.000 0.844 314 Q CB -0.132 28.592 28.738 -0.024 0.000 0.898 314 Q HN 0.177 nan 8.270 nan 0.000 0.426 315 M N 0.423 120.005 119.600 -0.029 0.000 2.065 315 M HA -0.161 4.321 4.480 0.003 0.000 0.259 315 M C 1.957 178.249 176.300 -0.013 0.000 1.069 315 M CA 1.568 56.853 55.300 -0.026 0.000 1.110 315 M CB -0.387 32.193 32.600 -0.034 0.000 1.328 315 M HN 0.009 nan 8.290 nan 0.000 0.405 316 V N -0.580 119.333 119.914 -0.002 0.000 2.343 316 V HA -0.256 3.865 4.120 0.003 0.000 0.247 316 V C 2.405 178.508 176.094 0.015 0.000 1.051 316 V CA 2.039 64.345 62.300 0.010 0.000 1.036 316 V CB -1.111 30.732 31.823 0.033 0.000 0.654 316 V HN 0.549 nan 8.190 nan 0.000 0.451 317 S N -0.134 115.575 115.700 0.016 0.000 2.356 317 S HA -0.162 4.309 4.470 0.003 0.000 0.223 317 S C 2.279 176.891 174.600 0.020 0.000 1.032 317 S CA 1.399 59.612 58.200 0.021 0.000 1.005 317 S CB -0.544 62.666 63.200 0.018 0.000 0.867 317 S HN 0.650 nan 8.310 nan 0.000 0.449 318 A N 1.617 124.442 122.820 0.009 0.000 1.884 318 A HA -0.166 4.156 4.320 0.003 0.000 0.219 318 A C 2.144 179.736 177.584 0.014 0.000 1.197 318 A CA 1.694 53.733 52.037 0.003 0.000 0.637 318 A CB -0.973 18.018 19.000 -0.015 0.000 0.827 318 A HN 0.474 nan 8.150 nan 0.000 0.450 319 L N -0.931 120.301 121.223 0.015 0.000 2.027 319 L HA -0.136 4.206 4.340 0.003 0.000 0.206 319 L C 2.640 179.559 176.870 0.083 0.000 1.074 319 L CA 0.978 55.845 54.840 0.045 0.000 0.745 319 L CB -0.599 41.471 42.059 0.019 0.000 0.898 319 L HN 0.380 nan 8.230 nan 0.000 0.433 320 L N -0.361 120.894 121.223 0.053 0.000 2.043 320 L HA -0.298 4.044 4.340 0.003 0.000 0.212 320 L C 2.236 179.154 176.870 0.081 0.000 1.075 320 L CA 1.426 56.303 54.840 0.063 0.000 0.752 320 L CB -0.645 41.444 42.059 0.051 0.000 0.891 320 L HN 0.384 nan 8.230 nan 0.000 0.432 321 D N -0.223 120.219 120.400 0.071 0.000 2.219 321 D HA -0.098 4.543 4.640 0.003 0.000 0.205 321 D C 1.928 178.288 176.300 0.100 0.000 0.970 321 D CA 1.263 55.307 54.000 0.073 0.000 0.851 321 D CB 0.336 41.168 40.800 0.052 0.000 0.943 321 D HN 0.338 nan 8.370 nan 0.000 0.488 322 A N 0.635 123.533 122.820 0.130 0.000 2.218 322 A HA -0.026 4.295 4.320 0.003 0.000 0.209 322 A C 0.821 178.603 177.584 0.330 0.000 1.168 322 A CA 0.084 52.242 52.037 0.202 0.000 0.804 322 A CB 0.157 19.247 19.000 0.149 0.000 0.834 322 A HN -0.050 nan 8.150 nan 0.000 0.482 323 E N 2.054 122.388 120.200 0.222 0.000 2.585 323 E HA 0.065 4.417 4.350 0.003 0.000 0.252 323 E C -2.035 174.630 176.600 0.108 0.000 0.981 323 E CA -1.068 55.413 56.400 0.135 0.000 0.943 323 E CB 0.309 30.069 29.700 0.100 0.000 0.923 323 E HN 0.395 nan 8.360 nan 0.000 0.486 324 P HA 0.193 nan 4.420 nan 0.000 0.273 324 P C -2.373 174.911 177.300 -0.027 0.000 1.250 324 P CA -1.015 62.104 63.100 0.031 0.000 0.793 324 P CB -0.283 31.406 31.700 -0.018 0.000 1.011 325 P HA 0.388 nan 4.420 nan 0.000 0.281 325 P C -0.286 176.933 177.300 -0.136 0.000 1.264 325 P CA -0.494 62.546 63.100 -0.099 0.000 0.824 325 P CB 0.829 32.461 31.700 -0.114 0.000 1.092 326 I N 1.288 121.803 120.570 -0.091 0.000 2.416 326 I HA 0.171 4.343 4.170 0.003 0.000 0.288 326 I C 0.664 176.699 176.117 -0.137 0.000 1.051 326 I CA -0.442 60.784 61.300 -0.123 0.000 1.375 326 I CB 0.162 38.079 38.000 -0.138 0.000 1.407 326 I HN 0.093 nan 8.210 nan 0.000 0.516 327 L N 6.265 127.411 121.223 -0.127 0.000 2.387 327 L HA 0.422 4.763 4.340 0.003 0.000 0.266 327 L C -0.593 176.228 176.870 -0.082 0.000 1.059 327 L CA -0.719 54.097 54.840 -0.039 0.000 0.801 327 L CB 0.656 42.714 42.059 -0.002 0.000 1.223 327 L HN 0.377 nan 8.230 nan 0.000 0.456 328 Y N -0.332 119.978 120.300 0.016 0.000 2.403 328 Y HA 0.256 4.807 4.550 0.003 0.000 0.323 328 Y C 0.721 176.648 175.900 0.044 0.000 1.226 328 Y CA 0.076 58.194 58.100 0.030 0.000 1.235 328 Y CB 1.867 40.347 38.460 0.033 0.000 1.248 328 Y HN 0.518 nan 8.280 nan 0.000 0.489 329 S N 0.840 116.661 115.700 0.202 0.000 2.652 329 S HA 0.105 4.576 4.470 0.003 0.000 0.270 329 S C 0.571 175.282 174.600 0.185 0.000 1.243 329 S CA -0.820 57.474 58.200 0.156 0.000 0.999 329 S CB 0.569 63.837 63.200 0.113 0.000 0.973 329 S HN 0.727 nan 8.310 nan 0.000 0.544 330 E N 2.058 122.351 120.200 0.155 0.000 2.403 330 E HA -0.021 4.331 4.350 0.003 0.000 0.188 330 E C -0.164 176.547 176.600 0.185 0.000 1.056 330 E CA -0.297 56.191 56.400 0.147 0.000 0.892 330 E CB -0.697 29.077 29.700 0.123 0.000 1.049 330 E HN 0.709 nan 8.360 nan 0.000 0.465 331 Y N 2.571 122.906 120.300 0.058 0.000 2.811 331 Y HA -0.002 4.550 4.550 0.003 0.000 0.334 331 Y C -0.328 175.641 175.900 0.115 0.000 1.247 331 Y CA 0.412 58.526 58.100 0.022 0.000 1.526 331 Y CB 0.555 38.944 38.460 -0.118 0.000 1.284 331 Y HN -0.121 nan 8.280 nan 0.000 0.586 332 D N 8.529 128.602 120.400 -0.546 0.000 2.575 332 D HA 0.248 4.889 4.640 0.003 0.000 0.250 332 D C -2.218 173.700 176.300 -0.637 0.000 1.279 332 D CA -2.443 51.288 54.000 -0.450 0.000 0.925 332 D CB 1.997 42.726 40.800 -0.118 0.000 1.261 332 D HN 0.303 nan 8.370 nan 0.000 0.567 333 P HA -0.072 nan 4.420 nan 0.000 0.225 333 P C 1.124 178.378 177.300 -0.077 0.000 1.148 333 P CA 0.725 63.665 63.100 -0.266 0.000 0.779 333 P CB 0.362 32.034 31.700 -0.047 0.000 0.780 334 T N -0.907 113.588 114.554 -0.098 0.000 2.951 334 T HA -0.047 4.305 4.350 0.003 0.000 0.268 334 T C 1.106 175.763 174.700 -0.071 0.000 1.073 334 T CA 0.396 62.460 62.100 -0.061 0.000 1.134 334 T CB -0.190 68.639 68.868 -0.064 0.000 0.884 334 T HN 0.117 nan 8.240 nan 0.000 0.479 335 R N 2.337 122.777 120.500 -0.101 0.000 2.349 335 R HA 0.245 4.587 4.340 0.003 0.000 0.299 335 R C -2.615 173.551 176.300 -0.224 0.000 1.027 335 R CA -1.960 54.007 56.100 -0.221 0.000 0.958 335 R CB 0.759 30.830 30.300 -0.382 0.000 1.047 335 R HN 0.075 nan 8.270 nan 0.000 0.468 336 P HA 0.133 nan 4.420 nan 0.000 0.274 336 P C -1.174 175.916 177.300 -0.349 0.000 1.231 336 P CA 0.114 63.130 63.100 -0.140 0.000 0.790 336 P CB 0.556 32.194 31.700 -0.104 0.000 0.951 337 F N -0.162 119.799 119.950 0.019 0.000 2.556 337 F HA 0.272 4.801 4.527 0.003 0.000 0.314 337 F C 0.842 176.646 175.800 0.006 0.000 1.106 337 F CA -0.256 57.758 58.000 0.022 0.000 0.911 337 F CB 1.918 40.953 39.000 0.058 0.000 1.190 337 F HN 0.230 nan 8.300 nan 0.000 0.448 338 S N 0.440 116.235 115.700 0.159 0.000 2.707 338 S HA 0.220 4.692 4.470 0.003 0.000 0.276 338 S C 1.087 175.745 174.600 0.098 0.000 1.179 338 S CA -0.420 57.836 58.200 0.092 0.000 0.992 338 S CB 1.263 64.491 63.200 0.047 0.000 1.030 338 S HN 0.844 nan 8.310 nan 0.000 0.554 339 E N 0.759 120.985 120.200 0.042 0.000 2.153 339 E HA -0.161 4.191 4.350 0.003 0.000 0.194 339 E C 1.880 178.492 176.600 0.021 0.000 0.988 339 E CA 1.118 57.525 56.400 0.011 0.000 0.811 339 E CB -0.577 29.115 29.700 -0.014 0.000 0.746 339 E HN 0.673 nan 8.360 nan 0.000 0.466 340 A N 2.087 124.928 122.820 0.035 0.000 1.834 340 A HA -0.272 4.050 4.320 0.003 0.000 0.216 340 A C 2.572 180.196 177.584 0.067 0.000 1.203 340 A CA 2.808 54.868 52.037 0.039 0.000 0.621 340 A CB -1.239 17.781 19.000 0.033 0.000 0.841 340 A HN 0.515 nan 8.150 nan 0.000 0.446 341 S N -1.281 114.489 115.700 0.116 0.000 2.399 341 S HA -0.209 4.262 4.470 0.003 0.000 0.231 341 S C 1.883 176.631 174.600 0.247 0.000 1.022 341 S CA 1.945 60.267 58.200 0.203 0.000 0.983 341 S CB -0.498 62.849 63.200 0.246 0.000 0.803 341 S HN 0.389 nan 8.310 nan 0.000 0.480 342 M N 1.393 121.097 119.600 0.174 0.000 2.159 342 M HA 0.111 4.593 4.480 0.003 0.000 0.263 342 M C 1.906 178.147 176.300 -0.098 0.000 1.063 342 M CA 1.520 56.783 55.300 -0.060 0.000 1.110 342 M CB -0.901 31.639 32.600 -0.099 0.000 1.374 342 M HN 0.221 nan 8.290 nan 0.000 0.411 343 M N -0.839 118.739 119.600 -0.037 0.000 2.254 343 M HA 0.073 4.554 4.480 0.003 0.000 0.265 343 M C 2.223 178.518 176.300 -0.009 0.000 1.066 343 M CA 1.424 56.702 55.300 -0.037 0.000 1.123 343 M CB -2.207 30.389 32.600 -0.006 0.000 1.388 343 M HN 0.422 nan 8.290 nan 0.000 0.425 344 G N 0.272 109.089 108.800 0.027 0.000 2.442 344 G HA2 -0.171 3.791 3.960 0.003 0.000 0.219 344 G HA3 -0.171 3.791 3.960 0.003 0.000 0.219 344 G C 1.704 176.627 174.900 0.038 0.000 1.141 344 G CA 0.514 45.642 45.100 0.046 0.000 0.763 344 G HN 0.402 nan 8.290 nan 0.000 0.554 345 L N -0.405 120.828 121.223 0.016 0.000 2.046 345 L HA -0.067 4.275 4.340 0.003 0.000 0.208 345 L C 2.749 179.594 176.870 -0.041 0.000 1.077 345 L CA 0.369 55.201 54.840 -0.012 0.000 0.747 345 L CB -0.373 41.626 42.059 -0.101 0.000 0.896 345 L HN 0.130 nan 8.230 nan 0.000 0.432 346 L N -0.396 120.771 121.223 -0.094 0.000 2.056 346 L HA -0.144 4.198 4.340 0.003 0.000 0.207 346 L C 2.901 179.791 176.870 0.034 0.000 1.078 346 L CA 2.390 57.185 54.840 -0.076 0.000 0.749 346 L CB -1.645 40.319 42.059 -0.158 0.000 0.901 346 L HN 0.449 nan 8.230 nan 0.000 0.433 347 T N -3.133 111.446 114.554 0.041 0.000 2.821 347 T HA -0.176 4.176 4.350 0.003 0.000 0.267 347 T C 1.820 176.562 174.700 0.070 0.000 1.046 347 T CA 1.200 63.344 62.100 0.074 0.000 1.139 347 T CB -0.548 68.359 68.868 0.066 0.000 0.871 347 T HN 0.303 nan 8.240 nan 0.000 0.454 348 N N 1.301 120.035 118.700 0.057 0.000 2.120 348 N HA -0.068 4.674 4.740 0.003 0.000 0.188 348 N C 2.019 177.572 175.510 0.073 0.000 1.024 348 N CA 1.174 54.260 53.050 0.061 0.000 0.852 348 N CB -0.422 38.102 38.487 0.061 0.000 1.003 348 N HN 0.438 nan 8.380 nan 0.000 0.424 349 L N 0.817 122.084 121.223 0.073 0.000 2.017 349 L HA -0.119 4.223 4.340 0.003 0.000 0.208 349 L C 2.515 179.447 176.870 0.104 0.000 1.073 349 L CA 1.455 56.346 54.840 0.086 0.000 0.745 349 L CB -0.616 41.491 42.059 0.081 0.000 0.894 349 L HN 0.197 nan 8.230 nan 0.000 0.432 350 A N -0.233 122.659 122.820 0.119 0.000 1.908 350 A HA -0.336 3.986 4.320 0.003 0.000 0.218 350 A C 1.883 179.547 177.584 0.133 0.000 1.181 350 A CA 2.211 54.341 52.037 0.153 0.000 0.627 350 A CB -0.775 18.349 19.000 0.207 0.000 0.818 350 A HN 0.597 nan 8.150 nan 0.000 0.445 351 D N -0.980 119.477 120.400 0.094 0.000 2.117 351 D HA -0.155 4.487 4.640 0.003 0.000 0.197 351 D C 2.164 178.508 176.300 0.074 0.000 0.987 351 D CA 1.457 55.490 54.000 0.055 0.000 0.829 351 D CB -0.091 40.730 40.800 0.036 0.000 0.961 351 D HN 0.441 nan 8.370 nan 0.000 0.460 352 R N 0.000 120.560 120.500 0.100 0.000 2.090 352 R HA -0.022 4.319 4.340 0.003 0.000 0.228 352 R C 2.382 178.813 176.300 0.219 0.000 1.110 352 R CA 1.109 57.294 56.100 0.143 0.000 0.973 352 R CB -0.147 30.243 30.300 0.149 0.000 0.869 352 R HN 0.363 nan 8.270 nan 0.000 0.440 353 E N 0.540 120.843 120.200 0.171 0.000 2.110 353 E HA -0.201 4.150 4.350 0.003 0.000 0.193 353 E C 1.870 178.578 176.600 0.180 0.000 0.988 353 E CA 0.773 57.273 56.400 0.166 0.000 0.804 353 E CB -0.045 29.716 29.700 0.102 0.000 0.745 353 E HN 0.069 nan 8.360 nan 0.000 0.458 354 L N 0.818 122.130 121.223 0.148 0.000 2.013 354 L HA -0.193 4.149 4.340 0.003 0.000 0.212 354 L C 2.296 179.226 176.870 0.100 0.000 1.073 354 L CA 1.436 56.349 54.840 0.123 0.000 0.753 354 L CB -0.730 41.362 42.059 0.055 0.000 0.890 354 L HN -0.020 nan 8.230 nan 0.000 0.432 355 V N -0.605 119.351 119.914 0.070 0.000 2.332 355 V HA -0.340 3.782 4.120 0.003 0.000 0.248 355 V C 2.568 178.657 176.094 -0.008 0.000 1.055 355 V CA 1.895 64.196 62.300 0.003 0.000 1.038 355 V CB -0.925 30.863 31.823 -0.057 0.000 0.651 355 V HN 0.541 nan 8.190 nan 0.000 0.450 356 H N -1.016 118.097 119.070 0.073 0.000 2.387 356 H HA -0.133 4.425 4.556 0.003 0.000 0.299 356 H C 2.289 177.697 175.328 0.133 0.000 1.090 356 H CA 2.045 58.146 56.048 0.089 0.000 1.332 356 H CB -0.113 29.690 29.762 0.068 0.000 1.386 356 H HN 0.375 nan 8.280 nan 0.000 0.516 357 M N 0.693 120.438 119.600 0.241 0.000 2.117 357 M HA -0.146 4.336 4.480 0.003 0.000 0.262 357 M C 2.119 178.613 176.300 0.324 0.000 1.065 357 M CA 1.459 56.920 55.300 0.268 0.000 1.114 357 M CB -0.147 32.565 32.600 0.186 0.000 1.361 357 M HN 0.110 nan 8.290 nan 0.000 0.408 358 I N 0.738 121.417 120.570 0.182 0.000 2.264 358 I HA -0.355 3.816 4.170 0.003 0.000 0.248 358 I C 1.928 178.089 176.117 0.073 0.000 1.111 358 I CA 1.336 62.701 61.300 0.108 0.000 1.382 358 I CB -0.657 37.388 38.000 0.075 0.000 1.060 358 I HN 0.439 nan 8.210 nan 0.000 0.418 359 N N -0.323 118.435 118.700 0.096 0.000 2.376 359 N HA -0.178 4.564 4.740 0.003 0.000 0.177 359 N C 1.672 177.238 175.510 0.094 0.000 1.024 359 N CA 1.051 54.144 53.050 0.072 0.000 0.893 359 N CB -0.179 38.340 38.487 0.054 0.000 0.980 359 N HN 0.513 nan 8.380 nan 0.000 0.439 360 W N 2.783 124.071 121.300 -0.021 0.000 2.358 360 W HA -0.095 4.566 4.660 0.002 0.000 0.303 360 W C 2.348 178.786 176.519 -0.136 0.000 1.208 360 W CA 1.860 59.176 57.345 -0.048 0.000 1.274 360 W CB -0.276 29.169 29.460 -0.027 0.000 1.138 360 W HN -0.003 nan 8.180 nan 0.000 0.515 361 A N 1.167 123.684 122.820 -0.505 0.000 1.917 361 A HA -0.271 4.050 4.320 0.003 0.000 0.219 361 A C 1.933 179.000 177.584 -0.861 0.000 1.182 361 A CA 2.200 53.542 52.037 -1.158 0.000 0.633 361 A CB -0.885 17.466 19.000 -1.081 0.000 0.819 361 A HN 0.452 nan 8.150 nan 0.000 0.448 362 K N -0.800 119.384 120.400 -0.359 0.000 2.281 362 K HA -0.122 4.200 4.320 0.003 0.000 0.203 362 K C 1.638 178.168 176.600 -0.117 0.000 1.046 362 K CA 1.267 57.505 56.287 -0.082 0.000 0.938 362 K CB -0.119 32.377 32.500 -0.006 0.000 0.737 362 K HN 0.429 nan 8.250 nan 0.000 0.458 363 R N 0.355 120.701 120.500 -0.258 0.000 2.397 363 R HA 0.124 4.466 4.340 0.003 0.000 0.241 363 R C -0.155 175.986 176.300 -0.266 0.000 0.914 363 R CA -0.059 55.924 56.100 -0.195 0.000 1.071 363 R CB 0.677 30.899 30.300 -0.128 0.000 1.116 363 R HN -0.091 nan 8.270 nan 0.000 0.524 364 V N 4.436 124.082 119.914 -0.447 0.000 2.446 364 V HA 0.089 4.211 4.120 0.003 0.000 0.276 364 V C -2.072 173.931 176.094 -0.152 0.000 1.030 364 V CA -1.471 60.595 62.300 -0.391 0.000 1.033 364 V CB 0.646 32.092 31.823 -0.628 0.000 0.993 364 V HN -0.030 nan 8.190 nan 0.000 0.477 365 P HA 0.059 nan 4.420 nan 0.000 0.255 365 P C 1.024 178.317 177.300 -0.012 0.000 1.161 365 P CA 1.811 64.887 63.100 -0.040 0.000 0.768 365 P CB 0.107 31.780 31.700 -0.046 0.000 0.746 366 G N 2.698 111.524 108.800 0.043 0.000 2.254 366 G HA2 -0.360 3.602 3.960 0.003 0.000 0.225 366 G HA3 -0.360 3.602 3.960 0.003 0.000 0.225 366 G C 0.854 175.828 174.900 0.123 0.000 1.003 366 G CA 0.105 45.263 45.100 0.096 0.000 0.622 366 G HN 0.487 nan 8.290 nan 0.000 0.507 367 F N 1.423 121.339 119.950 -0.057 0.000 2.113 367 F HA 0.135 4.664 4.527 0.002 0.000 0.297 367 F C 2.631 178.412 175.800 -0.031 0.000 1.103 367 F CA 2.386 60.348 58.000 -0.064 0.000 1.248 367 F CB -0.090 38.825 39.000 -0.143 0.000 0.999 367 F HN 0.075 nan 8.300 nan 0.000 0.475 368 V N 0.316 120.308 119.914 0.130 0.000 2.913 368 V HA -0.251 3.871 4.120 0.003 0.000 0.260 368 V C 1.400 177.472 176.094 -0.036 0.000 1.098 368 V CA 1.865 64.190 62.300 0.042 0.000 1.121 368 V CB -0.698 31.163 31.823 0.063 0.000 0.714 368 V HN 0.312 nan 8.190 nan 0.000 0.487 369 D N -0.053 120.331 120.400 -0.027 0.000 2.310 369 D HA 0.009 4.651 4.640 0.003 0.000 0.212 369 D C 0.824 177.049 176.300 -0.126 0.000 0.965 369 D CA 0.539 54.495 54.000 -0.073 0.000 0.879 369 D CB -0.077 40.688 40.800 -0.058 0.000 0.921 369 D HN 0.355 nan 8.370 nan 0.000 0.510 370 L N 0.896 122.024 121.223 -0.159 0.000 2.439 370 L HA 0.176 4.518 4.340 0.003 0.000 0.261 370 L C 1.322 178.090 176.870 -0.170 0.000 1.153 370 L CA -0.666 54.054 54.840 -0.199 0.000 0.808 370 L CB 0.572 42.442 42.059 -0.315 0.000 1.126 370 L HN -0.067 nan 8.230 nan 0.000 0.460 371 T N -1.519 112.954 114.554 -0.134 0.000 2.795 371 T HA 0.021 4.373 4.350 0.003 0.000 0.314 371 T C 1.201 175.869 174.700 -0.053 0.000 1.069 371 T CA -0.617 61.437 62.100 -0.077 0.000 1.071 371 T CB 0.773 69.610 68.868 -0.052 0.000 0.988 371 T HN 0.451 nan 8.240 nan 0.000 0.543 372 L N 0.784 122.004 121.223 -0.005 0.000 2.083 372 L HA -0.117 4.224 4.340 0.003 0.000 0.209 372 L C 2.616 179.523 176.870 0.062 0.000 1.083 372 L CA 2.097 56.949 54.840 0.020 0.000 0.752 372 L CB -1.485 40.596 42.059 0.037 0.000 0.899 372 L HN 0.948 nan 8.230 nan 0.000 0.433 373 H N -0.265 118.807 119.070 0.003 0.000 2.387 373 H HA -0.168 4.389 4.556 0.003 0.000 0.299 373 H C 1.482 176.875 175.328 0.108 0.000 1.090 373 H CA 1.833 57.908 56.048 0.045 0.000 1.332 373 H CB 0.358 30.134 29.762 0.024 0.000 1.386 373 H HN 0.345 nan 8.280 nan 0.000 0.516 374 D N 0.303 120.803 120.400 0.166 0.000 2.162 374 D HA -0.080 4.562 4.640 0.003 0.000 0.203 374 D C 2.438 178.802 176.300 0.107 0.000 0.967 374 D CA 0.553 54.682 54.000 0.215 0.000 0.840 374 D CB -0.116 40.679 40.800 -0.009 0.000 0.972 374 D HN 0.514 nan 8.370 nan 0.000 0.482 375 Q N 0.304 120.037 119.800 -0.111 0.000 2.061 375 Q HA -0.117 4.224 4.340 0.003 0.000 0.204 375 Q C 2.322 178.412 176.000 0.151 0.000 0.984 375 Q CA 0.995 56.684 55.803 -0.190 0.000 0.846 375 Q CB -0.082 28.518 28.738 -0.230 0.000 0.902 375 Q HN 0.130 nan 8.270 nan 0.000 0.421 376 V N 0.389 120.357 119.914 0.090 0.000 2.233 376 V HA -0.322 3.800 4.120 0.003 0.000 0.247 376 V C 2.210 178.348 176.094 0.073 0.000 1.050 376 V CA 2.417 64.762 62.300 0.075 0.000 1.010 376 V CB -0.711 31.113 31.823 0.001 0.000 0.637 376 V HN 0.465 nan 8.190 nan 0.000 0.444 377 H N -0.212 118.823 119.070 -0.058 0.000 2.319 377 H HA -0.172 4.386 4.556 0.002 0.000 0.297 377 H C 2.023 177.345 175.328 -0.009 0.000 1.097 377 H CA 2.170 58.171 56.048 -0.079 0.000 1.285 377 H CB -0.299 29.394 29.762 -0.115 0.000 1.368 377 H HN 0.338 nan 8.280 nan 0.000 0.495 378 L N -0.470 120.752 121.223 -0.001 0.000 2.093 378 L HA -0.146 4.196 4.340 0.003 0.000 0.208 378 L C 2.542 179.468 176.870 0.094 0.000 1.085 378 L CA 0.970 55.820 54.840 0.017 0.000 0.755 378 L CB -0.303 41.911 42.059 0.258 0.000 0.904 378 L HN 0.330 nan 8.230 nan 0.000 0.435 379 L N -0.801 120.541 121.223 0.197 0.000 2.109 379 L HA -0.082 4.260 4.340 0.003 0.000 0.207 379 L C 1.388 178.408 176.870 0.250 0.000 1.086 379 L CA 0.484 55.459 54.840 0.225 0.000 0.760 379 L CB -0.125 42.073 42.059 0.231 0.000 0.910 379 L HN 0.259 nan 8.230 nan 0.000 0.437 383 W N 0.181 121.528 121.300 0.079 0.000 2.335 383 W HA -0.158 4.505 4.660 0.004 0.000 0.311 383 W C 1.156 177.694 176.519 0.032 0.000 1.213 383 W CA 1.593 58.976 57.345 0.063 0.000 1.274 383 W CB -1.184 28.318 29.460 0.070 0.000 1.148 383 W HN 0.307 nan 8.180 nan 0.000 0.498 384 L N 1.770 122.354 121.223 -1.066 0.000 2.093 384 L HA -0.091 4.251 4.340 0.003 0.000 0.208 384 L C 2.654 179.282 176.870 -0.403 0.000 1.085 384 L CA 2.029 56.300 54.840 -0.950 0.000 0.755 384 L CB -0.965 40.300 42.059 -1.323 0.000 0.904 384 L HN -0.012 nan 8.230 nan 0.000 0.435 385 E N -0.499 119.522 120.200 -0.297 0.000 2.085 385 E HA -0.251 4.101 4.350 0.003 0.000 0.194 385 E C 2.231 178.788 176.600 -0.071 0.000 0.994 385 E CA 1.755 58.075 56.400 -0.134 0.000 0.801 385 E CB -0.190 29.467 29.700 -0.071 0.000 0.743 385 E HN 0.546 nan 8.360 nan 0.000 0.453 386 I N 0.834 121.370 120.570 -0.056 0.000 2.233 386 I HA -0.266 3.905 4.170 0.003 0.000 0.243 386 I C 2.356 178.442 176.117 -0.052 0.000 1.093 386 I CA 0.800 62.070 61.300 -0.050 0.000 1.380 386 I CB -0.192 37.784 38.000 -0.040 0.000 1.067 386 I HN 0.092 nan 8.210 nan 0.000 0.413 387 L N -0.192 121.015 121.223 -0.027 0.000 2.013 387 L HA -0.292 4.050 4.340 0.003 0.000 0.212 387 L C 2.682 179.523 176.870 -0.048 0.000 1.073 387 L CA 1.695 56.528 54.840 -0.010 0.000 0.753 387 L CB -0.506 41.580 42.059 0.046 0.000 0.890 387 L HN 0.303 nan 8.230 nan 0.000 0.432 388 M N -0.879 118.672 119.600 -0.082 0.000 2.099 388 M HA -0.246 4.236 4.480 0.003 0.000 0.262 388 M C 2.402 178.660 176.300 -0.070 0.000 1.067 388 M CA 1.767 57.003 55.300 -0.106 0.000 1.124 388 M CB -0.324 32.204 32.600 -0.120 0.000 1.353 388 M HN 0.227 nan 8.290 nan 0.000 0.410 389 I N 0.212 120.793 120.570 0.017 0.000 2.286 389 I HA -0.216 3.956 4.170 0.003 0.000 0.248 389 I C 2.222 178.493 176.117 0.257 0.000 1.115 389 I CA 1.530 62.928 61.300 0.163 0.000 1.392 389 I CB -0.395 37.763 38.000 0.262 0.000 1.065 389 I HN 0.319 nan 8.210 nan 0.000 0.418 390 G N 0.910 109.825 108.800 0.192 0.000 2.418 390 G HA2 -0.304 3.658 3.960 0.003 0.000 0.217 390 G HA3 -0.304 3.658 3.960 0.003 0.000 0.217 390 G C 1.567 176.472 174.900 0.008 0.000 1.158 390 G CA 0.922 46.128 45.100 0.177 0.000 0.771 390 G HN 0.420 nan 8.290 nan 0.000 0.545 391 L N 0.735 121.896 121.223 -0.103 0.000 2.056 391 L HA 0.052 4.393 4.340 0.003 0.000 0.207 391 L C 2.802 179.486 176.870 -0.310 0.000 1.078 391 L CA 1.420 56.104 54.840 -0.261 0.000 0.749 391 L CB -0.476 41.360 42.059 -0.372 0.000 0.901 391 L HN 0.054 nan 8.230 nan 0.000 0.433 392 V N -0.545 119.202 119.914 -0.278 0.000 2.407 392 V HA -0.298 3.824 4.120 0.003 0.000 0.248 392 V C 2.203 178.126 176.094 -0.284 0.000 1.055 392 V CA 2.144 64.217 62.300 -0.378 0.000 1.049 392 V CB -0.952 30.547 31.823 -0.541 0.000 0.662 392 V HN 0.768 nan 8.190 nan 0.000 0.455 393 W N 1.419 122.528 121.300 -0.318 0.000 2.354 393 W HA -0.199 4.463 4.660 0.002 0.000 0.315 393 W C 2.574 178.907 176.519 -0.311 0.000 1.206 393 W CA 1.665 58.801 57.345 -0.347 0.000 1.290 393 W CB -0.285 28.600 29.460 -0.958 0.000 1.152 393 W HN 0.162 nan 8.180 nan 0.000 0.489 394 R N 0.234 120.491 120.500 -0.406 0.000 2.127 394 R HA -0.128 4.214 4.340 0.003 0.000 0.238 394 R C 2.124 178.229 176.300 -0.325 0.000 1.134 394 R CA 1.820 57.675 56.100 -0.408 0.000 0.975 394 R CB -0.605 29.542 30.300 -0.254 0.000 0.865 394 R HN 0.075 nan 8.270 nan 0.000 0.447 395 S N 0.421 115.938 115.700 -0.306 0.000 2.548 395 S HA 0.094 4.566 4.470 0.003 0.000 0.215 395 S C 1.626 176.109 174.600 -0.195 0.000 0.976 395 S CA 0.027 58.106 58.200 -0.203 0.000 0.908 395 S CB 0.135 63.159 63.200 -0.293 0.000 0.781 395 S HN 0.220 nan 8.310 nan 0.000 0.519 396 M N 1.819 121.233 119.600 -0.310 0.000 2.103 396 M HA -0.210 4.272 4.480 0.003 0.000 0.255 396 M C 1.967 178.100 176.300 -0.278 0.000 1.074 396 M CA 1.681 56.810 55.300 -0.284 0.000 1.090 396 M CB -0.340 32.032 32.600 -0.381 0.000 1.325 396 M HN 0.415 nan 8.290 nan 0.000 0.403 397 E N -0.954 119.006 120.200 -0.401 0.000 2.403 397 E HA -0.017 4.334 4.350 0.003 0.000 0.188 397 E C -0.460 175.733 176.600 -0.679 0.000 1.056 397 E CA 0.174 56.276 56.400 -0.496 0.000 0.892 397 E CB -0.100 29.272 29.700 -0.546 0.000 1.049 397 E HN 0.582 nan 8.360 nan 0.000 0.465 398 H N 1.430 120.401 119.070 -0.166 0.000 2.348 398 H HA 0.308 4.866 4.556 0.003 0.000 0.232 398 H C -2.549 172.707 175.328 -0.120 0.000 1.419 398 H CA -2.117 53.850 56.048 -0.134 0.000 1.416 398 H CB 0.701 30.377 29.762 -0.143 0.000 1.510 398 H HN 0.120 nan 8.280 nan 0.000 0.507 399 P HA -0.010 nan 4.420 nan 0.000 0.262 399 P C 1.237 178.523 177.300 -0.024 0.000 1.182 399 P CA 1.314 64.386 63.100 -0.048 0.000 0.761 399 P CB 0.612 32.282 31.700 -0.050 0.000 0.795 400 G N 1.562 110.343 108.800 -0.032 0.000 2.179 400 G HA2 -0.230 3.732 3.960 0.003 0.000 0.260 400 G HA3 -0.230 3.732 3.960 0.003 0.000 0.260 400 G C -0.069 174.831 174.900 0.000 0.000 0.977 400 G CA 0.442 45.535 45.100 -0.012 0.000 0.641 400 G HN 0.700 nan 8.290 nan 0.000 0.533 401 K N -0.664 119.721 120.400 -0.024 0.000 2.480 401 K HA 0.827 5.149 4.320 0.003 0.000 0.258 401 K C -0.895 175.617 176.600 -0.147 0.000 0.990 401 K CA -1.284 54.981 56.287 -0.037 0.000 0.857 401 K CB 1.867 34.356 32.500 -0.018 0.000 1.384 401 K HN 0.115 nan 8.250 nan 0.000 0.446 402 L N 2.028 123.126 121.223 -0.207 0.000 2.305 402 L HA 0.370 4.712 4.340 0.003 0.000 0.284 402 L C -0.641 175.992 176.870 -0.395 0.000 1.013 402 L CA -1.067 53.492 54.840 -0.468 0.000 0.819 402 L CB 1.447 42.994 42.059 -0.853 0.000 1.227 402 L HN 0.498 nan 8.230 nan 0.000 0.417 403 L N 3.466 124.436 121.223 -0.422 0.000 2.389 403 L HA 0.236 4.577 4.340 0.003 0.000 0.265 403 L C 0.561 177.241 176.870 -0.316 0.000 1.167 403 L CA 0.237 54.878 54.840 -0.331 0.000 1.045 403 L CB -0.117 41.730 42.059 -0.352 0.000 1.351 403 L HN 0.438 nan 8.230 nan 0.000 0.419 404 F N 2.514 122.332 119.950 -0.220 0.000 2.171 404 F HA 0.061 4.590 4.527 0.002 0.000 0.300 404 F C 1.455 177.150 175.800 -0.175 0.000 1.090 404 F CA 0.970 58.862 58.000 -0.180 0.000 1.293 404 F CB -0.165 38.741 39.000 -0.157 0.000 1.013 404 F HN 0.532 nan 8.300 nan 0.000 0.486 405 A N -1.608 121.203 122.820 -0.014 0.000 2.609 405 A HA 0.517 4.839 4.320 0.003 0.000 0.291 405 A C -2.089 175.367 177.584 -0.213 0.000 1.096 405 A CA -1.176 50.774 52.037 -0.145 0.000 0.684 405 A CB 0.454 19.398 19.000 -0.095 0.000 1.282 405 A HN -0.173 nan 8.150 nan 0.000 0.412 406 P HA -0.139 nan 4.420 nan 0.000 0.217 406 P C 0.638 177.878 177.300 -0.100 0.000 1.148 406 P CA 1.840 64.776 63.100 -0.273 0.000 0.828 406 P CB 0.061 31.499 31.700 -0.437 0.000 0.783 407 N N -1.102 117.590 118.700 -0.013 0.000 2.251 407 N HA 0.111 4.853 4.740 0.003 0.000 0.217 407 N C -0.310 175.240 175.510 0.066 0.000 1.124 407 N CA -0.065 53.060 53.050 0.126 0.000 0.843 407 N CB -0.206 38.459 38.487 0.296 0.000 1.024 407 N HN 0.060 nan 8.380 nan 0.000 0.501 408 L N 0.339 121.522 121.223 -0.067 0.000 2.563 408 L HA 0.500 4.841 4.340 0.003 0.000 0.259 408 L C -1.871 174.927 176.870 -0.121 0.000 1.034 408 L CA -0.363 54.363 54.840 -0.191 0.000 0.899 408 L CB 0.971 42.927 42.059 -0.171 0.000 1.159 408 L HN 0.032 nan 8.230 nan 0.000 0.456 409 L N 4.577 125.707 121.223 -0.156 0.000 2.319 409 L HA 0.576 4.917 4.340 0.003 0.000 0.281 409 L C -1.227 175.612 176.870 -0.052 0.000 1.005 409 L CA -0.557 54.221 54.840 -0.105 0.000 0.828 409 L CB 1.621 43.579 42.059 -0.168 0.000 1.227 409 L HN 0.378 nan 8.230 nan 0.000 0.415 410 L N 3.617 124.894 121.223 0.090 0.000 2.325 410 L HA 0.363 4.705 4.340 0.003 0.000 0.281 410 L C -0.200 176.812 176.870 0.236 0.000 1.004 410 L CA -0.627 54.312 54.840 0.165 0.000 0.823 410 L CB 1.490 43.751 42.059 0.336 0.000 1.236 410 L HN 0.511 nan 8.230 nan 0.000 0.415 411 D N 1.066 121.545 120.400 0.132 0.000 2.377 411 D HA 0.208 4.849 4.640 0.003 0.000 0.245 411 D C 1.052 177.465 176.300 0.188 0.000 1.196 411 D CA -0.563 53.517 54.000 0.133 0.000 0.962 411 D CB 0.732 41.562 40.800 0.051 0.000 1.127 411 D HN 0.483 nan 8.370 nan 0.000 0.471 412 R N -0.040 120.560 120.500 0.166 0.000 2.235 412 R HA 0.040 4.382 4.340 0.003 0.000 0.213 412 R C 0.460 176.725 176.300 -0.059 0.000 1.059 412 R CA 0.816 57.001 56.100 0.142 0.000 0.997 412 R CB -0.442 29.956 30.300 0.162 0.000 0.884 412 R HN 0.315 nan 8.270 nan 0.000 0.462 413 N N 0.648 119.323 118.700 -0.042 0.000 2.461 413 N HA -0.041 4.701 4.740 0.003 0.000 0.188 413 N C 0.673 176.119 175.510 -0.107 0.000 1.134 413 N CA 0.594 53.602 53.050 -0.069 0.000 0.878 413 N CB 0.378 38.844 38.487 -0.035 0.000 0.972 413 N HN 0.542 nan 8.380 nan 0.000 0.456 414 Q N -0.676 119.039 119.800 -0.142 0.000 2.384 414 Q HA 0.160 4.502 4.340 0.003 0.000 0.207 414 Q C 1.720 177.502 176.000 -0.363 0.000 0.904 414 Q CA 0.164 55.857 55.803 -0.182 0.000 0.933 414 Q CB 0.473 29.138 28.738 -0.122 0.000 1.077 414 Q HN 0.215 nan 8.270 nan 0.000 0.522 415 G N 0.723 109.158 108.800 -0.608 0.000 2.920 415 G HA2 -0.011 3.951 3.960 0.003 0.000 0.208 415 G HA3 -0.011 3.951 3.960 0.003 0.000 0.208 415 G C 0.349 174.918 174.900 -0.552 0.000 1.159 415 G CA -0.046 44.398 45.100 -1.093 0.000 0.784 415 G HN 0.067 nan 8.290 nan 0.000 0.535 419 E N 1.960 122.136 120.200 -0.040 0.000 2.354 419 E HA 0.540 4.892 4.350 0.003 0.000 0.269 419 E C 0.761 177.364 176.600 0.004 0.000 1.036 419 E CA 1.326 57.716 56.400 -0.017 0.000 0.876 419 E CB 1.051 30.755 29.700 0.006 0.000 1.009 419 E HN 1.488 nan 8.360 nan 0.000 0.416 420 G N 3.464 112.273 108.800 0.015 0.000 2.342 420 G HA2 -0.080 3.881 3.960 0.003 0.000 0.267 420 G HA3 -0.080 3.881 3.960 0.003 0.000 0.267 420 G C 0.269 175.055 174.900 -0.190 0.000 0.922 420 G CA 1.014 46.153 45.100 0.065 0.000 1.342 420 G HN 0.689 nan 8.290 nan 0.000 0.430 421 M N -1.026 118.434 119.600 -0.232 0.000 3.377 421 M HA 0.086 4.567 4.480 0.003 0.000 0.518 421 M C 1.035 177.281 176.300 -0.090 0.000 1.532 421 M CA 1.193 56.315 55.300 -0.297 0.000 0.981 421 M CB -0.688 31.778 32.600 -0.224 0.000 2.306 421 M HN 1.019 nan 8.290 nan 0.000 0.840 422 V N 1.435 121.288 119.914 -0.102 0.000 2.626 422 V HA -0.071 4.051 4.120 0.003 0.000 0.252 422 V C 1.909 178.026 176.094 0.038 0.000 1.067 422 V CA 2.827 65.083 62.300 -0.074 0.000 1.081 422 V CB -0.219 31.542 31.823 -0.104 0.000 0.686 422 V HN 0.673 nan 8.190 nan 0.000 0.468 423 E N -0.113 120.097 120.200 0.017 0.000 2.107 423 E HA -0.110 4.242 4.350 0.003 0.000 0.191 423 E C 2.216 178.853 176.600 0.062 0.000 0.982 423 E CA 1.350 57.779 56.400 0.048 0.000 0.809 423 E CB -0.074 29.660 29.700 0.056 0.000 0.756 423 E HN 0.532 nan 8.360 nan 0.000 0.459 424 I N 0.599 121.188 120.570 0.032 0.000 2.179 424 I HA -0.234 3.938 4.170 0.003 0.000 0.242 424 I C 2.212 178.378 176.117 0.081 0.000 1.088 424 I CA 1.340 62.660 61.300 0.033 0.000 1.357 424 I CB -0.942 37.042 38.000 -0.027 0.000 1.051 424 I HN 0.086 nan 8.210 nan 0.000 0.409 425 F N 1.961 121.879 119.950 -0.054 0.000 2.091 425 F HA -0.309 4.220 4.527 0.002 0.000 0.299 425 F C 2.453 178.224 175.800 -0.048 0.000 1.103 425 F CA 1.902 59.880 58.000 -0.035 0.000 1.228 425 F CB -0.199 38.788 39.000 -0.021 0.000 0.984 425 F HN 0.164 nan 8.300 nan 0.000 0.477 426 D N -0.163 120.335 120.400 0.163 0.000 2.123 426 D HA -0.216 4.426 4.640 0.003 0.000 0.196 426 D C 2.286 178.592 176.300 0.010 0.000 0.992 426 D CA 1.575 55.618 54.000 0.071 0.000 0.833 426 D CB -0.402 40.434 40.800 0.061 0.000 0.954 426 D HN 0.323 nan 8.370 nan 0.000 0.455 427 M N -0.073 119.536 119.600 0.015 0.000 2.159 427 M HA -0.099 4.383 4.480 0.003 0.000 0.263 427 M C 2.272 178.527 176.300 -0.075 0.000 1.063 427 M CA 0.901 56.199 55.300 -0.003 0.000 1.110 427 M CB -0.135 32.495 32.600 0.050 0.000 1.374 427 M HN -0.014 nan 8.290 nan 0.000 0.411 428 L N -0.531 120.618 121.223 -0.125 0.000 2.056 428 L HA -0.192 4.150 4.340 0.003 0.000 0.207 428 L C 2.311 179.031 176.870 -0.250 0.000 1.078 428 L CA 0.558 55.261 54.840 -0.228 0.000 0.749 428 L CB -0.587 41.275 42.059 -0.328 0.000 0.901 428 L HN 0.236 nan 8.230 nan 0.000 0.433 429 L N 0.058 121.166 121.223 -0.193 0.000 2.046 429 L HA -0.149 4.192 4.340 0.003 0.000 0.208 429 L C 2.809 179.597 176.870 -0.137 0.000 1.077 429 L CA 2.041 56.787 54.840 -0.157 0.000 0.747 429 L CB -1.529 40.483 42.059 -0.078 0.000 0.896 429 L HN 0.200 nan 8.230 nan 0.000 0.432 430 A N -1.358 121.397 122.820 -0.107 0.000 1.940 430 A HA -0.228 4.094 4.320 0.003 0.000 0.219 430 A C 2.326 179.824 177.584 -0.143 0.000 1.176 430 A CA 2.387 54.364 52.037 -0.101 0.000 0.631 430 A CB -0.930 18.024 19.000 -0.076 0.000 0.814 430 A HN 0.469 nan 8.150 nan 0.000 0.446 431 T N -0.520 113.917 114.554 -0.196 0.000 2.812 431 T HA -0.108 4.243 4.350 0.003 0.000 0.264 431 T C 2.308 176.742 174.700 -0.442 0.000 1.042 431 T CA 1.666 63.599 62.100 -0.279 0.000 1.140 431 T CB -0.355 68.319 68.868 -0.323 0.000 0.870 431 T HN 0.670 nan 8.240 nan 0.000 0.445 432 S N 1.171 116.612 115.700 -0.431 0.000 2.368 432 S HA -0.128 4.344 4.470 0.003 0.000 0.224 432 S C 2.341 176.841 174.600 -0.167 0.000 1.029 432 S CA 1.740 59.700 58.200 -0.400 0.000 0.988 432 S CB -0.674 62.328 63.200 -0.330 0.000 0.838 432 S HN 0.347 nan 8.310 nan 0.000 0.462 433 S N 1.230 116.854 115.700 -0.127 0.000 2.365 433 S HA -0.188 4.284 4.470 0.003 0.000 0.225 433 S C 2.084 176.685 174.600 0.002 0.000 1.039 433 S CA 1.851 60.016 58.200 -0.059 0.000 1.033 433 S CB -0.626 62.537 63.200 -0.062 0.000 0.887 433 S HN 0.669 nan 8.310 nan 0.000 0.447 434 R N 0.206 120.716 120.500 0.017 0.000 2.081 434 R HA -0.004 4.338 4.340 0.003 0.000 0.235 434 R C 1.837 178.282 176.300 0.242 0.000 1.131 434 R CA 1.838 57.998 56.100 0.099 0.000 0.960 434 R CB -1.131 29.221 30.300 0.087 0.000 0.856 434 R HN 0.429 nan 8.270 nan 0.000 0.436 435 F N 0.703 120.645 119.950 -0.013 0.000 2.126 435 F HA -0.098 4.430 4.527 0.002 0.000 0.299 435 F C 2.475 178.276 175.800 0.001 0.000 1.096 435 F CA 1.716 59.730 58.000 0.024 0.000 1.255 435 F CB -0.898 38.129 39.000 0.045 0.000 0.997 435 F HN 0.117 nan 8.300 nan 0.000 0.479 436 R N 0.031 120.632 120.500 0.168 0.000 2.070 436 R HA -0.206 4.135 4.340 0.003 0.000 0.233 436 R C 2.383 178.704 176.300 0.035 0.000 1.137 436 R CA 1.670 57.800 56.100 0.049 0.000 0.945 436 R CB -0.497 29.797 30.300 -0.010 0.000 0.845 436 R HN 0.249 nan 8.270 nan 0.000 0.430 437 M N 0.126 119.749 119.600 0.038 0.000 2.113 437 M HA -0.282 4.200 4.480 0.003 0.000 0.255 437 M C 1.839 178.153 176.300 0.023 0.000 1.073 437 M CA 2.107 57.420 55.300 0.023 0.000 1.091 437 M CB -0.020 32.595 32.600 0.025 0.000 1.309 437 M HN 0.282 nan 8.290 nan 0.000 0.407 438 M N -0.880 118.742 119.600 0.036 0.000 2.595 438 M HA -0.007 4.475 4.480 0.003 0.000 0.248 438 M C 0.432 176.738 176.300 0.010 0.000 1.119 438 M CA 0.395 55.705 55.300 0.017 0.000 1.079 438 M CB -0.613 31.991 32.600 0.006 0.000 1.472 438 M HN 0.423 nan 8.290 nan 0.000 0.501 439 N N 2.362 121.075 118.700 0.022 0.000 2.688 439 N HA -0.160 4.581 4.740 0.003 0.000 0.258 439 N C -0.584 174.948 175.510 0.037 0.000 1.016 439 N CA -0.365 52.700 53.050 0.024 0.000 0.747 439 N CB -0.293 38.200 38.487 0.009 0.000 0.895 439 N HN 0.310 nan 8.380 nan 0.000 0.543 440 L N 1.289 122.538 121.223 0.044 0.000 2.559 440 L HA -0.048 4.294 4.340 0.003 0.000 0.282 440 L C 0.436 177.414 176.870 0.180 0.000 1.232 440 L CA 1.250 56.108 54.840 0.029 0.000 0.885 440 L CB 0.662 42.642 42.059 -0.132 0.000 1.131 440 L HN 0.380 nan 8.230 nan 0.000 0.498 441 Q N 3.418 123.280 119.800 0.102 0.000 2.235 441 Q HA 0.247 4.588 4.340 0.003 0.000 0.256 441 Q C 1.015 177.049 176.000 0.057 0.000 0.951 441 Q CA 0.072 55.958 55.803 0.138 0.000 0.890 441 Q CB 1.437 30.208 28.738 0.055 0.000 1.279 441 Q HN 0.847 nan 8.270 nan 0.000 0.444 442 G N 1.794 110.683 108.800 0.148 0.000 2.469 442 G HA2 -0.314 3.648 3.960 0.003 0.000 0.219 442 G HA3 -0.314 3.648 3.960 0.003 0.000 0.219 442 G C 0.947 175.791 174.900 -0.094 0.000 1.150 442 G CA 1.015 46.089 45.100 -0.044 0.000 0.763 442 G HN 0.558 nan 8.290 nan 0.000 0.561 443 E N 0.492 120.675 120.200 -0.027 0.000 2.150 443 E HA 0.010 4.362 4.350 0.003 0.000 0.193 443 E C 2.462 179.016 176.600 -0.075 0.000 0.985 443 E CA 1.060 57.438 56.400 -0.037 0.000 0.814 443 E CB -0.082 29.618 29.700 -0.000 0.000 0.752 443 E HN 0.634 nan 8.360 nan 0.000 0.466 444 E N -0.022 120.129 120.200 -0.081 0.000 2.047 444 E HA -0.163 4.189 4.350 0.003 0.000 0.191 444 E C 1.812 178.312 176.600 -0.167 0.000 0.987 444 E CA 0.786 57.124 56.400 -0.103 0.000 0.799 444 E CB -0.267 29.380 29.700 -0.088 0.000 0.752 444 E HN 0.214 nan 8.360 nan 0.000 0.449 445 F N 2.416 122.121 119.950 -0.409 0.000 2.063 445 F HA -0.278 4.250 4.527 0.002 0.000 0.298 445 F C 2.268 177.846 175.800 -0.370 0.000 1.109 445 F CA 1.862 59.536 58.000 -0.543 0.000 1.212 445 F CB -0.604 37.678 39.000 -1.197 0.000 0.973 445 F HN -0.067 nan 8.300 nan 0.000 0.480 446 V N -1.676 117.877 119.914 -0.602 0.000 2.515 446 V HA -0.241 3.881 4.120 0.003 0.000 0.250 446 V C 2.423 178.338 176.094 -0.299 0.000 1.058 446 V CA 1.654 63.636 62.300 -0.530 0.000 1.064 446 V CB -1.886 29.802 31.823 -0.226 0.000 0.675 446 V HN 0.537 nan 8.190 nan 0.000 0.461 447 C N 0.290 119.467 119.300 -0.206 0.000 2.432 447 C HA -0.043 4.418 4.460 0.003 0.000 0.277 447 C C 2.784 177.697 174.990 -0.128 0.000 1.249 447 C CA 1.375 60.320 59.018 -0.122 0.000 1.725 447 C CB -1.269 26.424 27.740 -0.079 0.000 2.028 447 C HN 0.613 nan 8.230 nan 0.000 0.477 448 L N 0.523 121.642 121.223 -0.173 0.000 2.079 448 L HA -0.227 4.115 4.340 0.003 0.000 0.210 448 L C 2.654 179.449 176.870 -0.125 0.000 1.081 448 L CA 1.715 56.480 54.840 -0.125 0.000 0.752 448 L CB -0.664 41.328 42.059 -0.112 0.000 0.896 448 L HN 0.437 nan 8.230 nan 0.000 0.433 449 K N -0.412 119.828 120.400 -0.268 0.000 2.057 449 K HA -0.118 4.204 4.320 0.003 0.000 0.206 449 K C 2.225 178.873 176.600 0.079 0.000 1.050 449 K CA 1.430 57.597 56.287 -0.201 0.000 0.935 449 K CB 0.102 32.279 32.500 -0.539 0.000 0.715 449 K HN 0.128 nan 8.250 nan 0.000 0.439 450 S N 0.936 116.695 115.700 0.098 0.000 2.402 450 S HA -0.089 4.383 4.470 0.003 0.000 0.229 450 S C 1.813 176.437 174.600 0.039 0.000 1.021 450 S CA 1.009 59.265 58.200 0.093 0.000 0.974 450 S CB -0.192 63.013 63.200 0.007 0.000 0.800 450 S HN 0.239 nan 8.310 nan 0.000 0.484 451 I N 1.424 122.002 120.570 0.014 0.000 2.142 451 I HA -0.202 3.970 4.170 0.003 0.000 0.240 451 I C 2.050 178.190 176.117 0.039 0.000 1.078 451 I CA 1.248 62.559 61.300 0.018 0.000 1.343 451 I CB -0.407 37.601 38.000 0.013 0.000 1.046 451 I HN 0.238 nan 8.210 nan 0.000 0.405 452 I N 0.103 120.702 120.570 0.047 0.000 2.151 452 I HA -0.338 3.834 4.170 0.003 0.000 0.243 452 I C 2.533 178.696 176.117 0.078 0.000 1.080 452 I CA 1.275 62.610 61.300 0.058 0.000 1.339 452 I CB -0.411 37.620 38.000 0.053 0.000 1.039 452 I HN 0.271 nan 8.210 nan 0.000 0.409 453 L N 0.766 122.061 121.223 0.119 0.000 2.012 453 L HA -0.215 4.127 4.340 0.003 0.000 0.210 453 L C 2.224 179.172 176.870 0.130 0.000 1.073 453 L CA 2.016 56.940 54.840 0.139 0.000 0.748 453 L CB -0.516 41.604 42.059 0.101 0.000 0.891 453 L HN 0.157 nan 8.230 nan 0.000 0.431 454 L N -1.035 120.242 121.223 0.089 0.000 2.209 454 L HA -0.043 4.299 4.340 0.003 0.000 0.207 454 L C 2.146 179.014 176.870 -0.003 0.000 1.094 454 L CA 1.069 55.947 54.840 0.063 0.000 0.790 454 L CB -0.532 41.535 42.059 0.013 0.000 0.932 454 L HN 0.389 nan 8.230 nan 0.000 0.447 455 N N -0.408 118.291 118.700 -0.003 0.000 2.336 455 N HA -0.095 4.647 4.740 0.003 0.000 0.177 455 N C 1.907 177.399 175.510 -0.032 0.000 1.018 455 N CA 1.019 54.052 53.050 -0.029 0.000 0.878 455 N CB 0.193 38.699 38.487 0.032 0.000 0.997 455 N HN -0.036 nan 8.380 nan 0.000 0.433 456 S N -1.021 114.677 115.700 -0.003 0.000 2.359 456 S HA -0.059 4.412 4.470 0.003 0.000 0.224 456 S C 1.564 176.128 174.600 -0.060 0.000 1.035 456 S CA 1.419 59.617 58.200 -0.004 0.000 1.018 456 S CB -0.668 62.535 63.200 0.005 0.000 0.876 456 S HN 0.598 nan 8.310 nan 0.000 0.448 457 G N -0.042 108.670 108.800 -0.146 0.000 3.337 457 G HA2 0.211 4.173 3.960 0.003 0.000 0.246 457 G HA3 0.211 4.173 3.960 0.003 0.000 0.246 457 G C 0.963 175.683 174.900 -0.301 0.000 1.131 457 G CA -0.106 44.819 45.100 -0.292 0.000 0.773 457 G HN 0.359 nan 8.290 nan 0.000 0.544 458 V N -0.090 119.683 119.914 -0.235 0.000 2.548 458 V HA 0.011 4.132 4.120 0.003 0.000 0.249 458 V C 1.396 177.332 176.094 -0.264 0.000 1.055 458 V CA 1.101 63.256 62.300 -0.241 0.000 1.065 458 V CB -0.316 31.256 31.823 -0.417 0.000 0.681 458 V HN 0.477 nan 8.190 nan 0.000 0.462 459 Y N 0.513 120.852 120.300 0.065 0.000 2.625 459 Y HA 0.289 4.842 4.550 0.004 0.000 0.285 459 Y C 1.317 177.233 175.900 0.026 0.000 1.168 459 Y CA 0.322 58.473 58.100 0.085 0.000 1.250 459 Y CB -0.299 38.213 38.460 0.087 0.000 1.130 459 Y HN 0.359 nan 8.280 nan 0.000 0.526 460 T N -3.275 111.288 114.554 0.015 0.000 3.380 460 T HA 0.354 4.706 4.350 0.003 0.000 0.289 460 T C -0.109 174.438 174.700 -0.256 0.000 1.012 460 T CA -0.269 61.811 62.100 -0.033 0.000 0.944 460 T CB -0.813 68.075 68.868 0.034 0.000 1.172 460 T HN -0.030 nan 8.240 nan 0.000 0.502 473 D N 0.738 121.183 120.400 0.075 0.000 2.178 473 D HA -0.096 4.546 4.640 0.003 0.000 0.202 473 D C 1.733 178.104 176.300 0.119 0.000 0.974 473 D CA 1.092 55.173 54.000 0.135 0.000 0.841 473 D CB -0.010 40.847 40.800 0.095 0.000 0.953 473 D HN 0.347 nan 8.370 nan 0.000 0.478 474 H N 0.243 119.301 119.070 -0.019 0.000 2.352 474 H HA -0.103 4.455 4.556 0.003 0.000 0.299 474 H C 2.095 177.395 175.328 -0.046 0.000 1.097 474 H CA 1.100 57.127 56.048 -0.035 0.000 1.311 474 H CB -0.071 29.652 29.762 -0.065 0.000 1.377 474 H HN 0.180 nan 8.280 nan 0.000 0.504 475 I N 0.358 120.832 120.570 -0.159 0.000 2.264 475 I HA -0.303 3.869 4.170 0.003 0.000 0.248 475 I C 2.488 178.462 176.117 -0.238 0.000 1.111 475 I CA 1.089 62.240 61.300 -0.248 0.000 1.382 475 I CB -0.381 37.473 38.000 -0.243 0.000 1.060 475 I HN 0.369 nan 8.210 nan 0.000 0.418 476 H N 0.364 119.398 119.070 -0.060 0.000 2.423 476 H HA -0.045 4.512 4.556 0.002 0.000 0.297 476 H C 2.412 177.713 175.328 -0.046 0.000 1.075 476 H CA 1.138 57.168 56.048 -0.031 0.000 1.342 476 H CB -0.098 29.670 29.762 0.010 0.000 1.395 476 H HN 0.249 nan 8.280 nan 0.000 0.530 477 R N 0.051 120.571 120.500 0.034 0.000 2.075 477 R HA -0.071 4.271 4.340 0.003 0.000 0.232 477 R C 2.462 178.720 176.300 -0.069 0.000 1.126 477 R CA 0.854 56.947 56.100 -0.012 0.000 0.963 477 R CB -0.087 30.208 30.300 -0.008 0.000 0.858 477 R HN 0.037 nan 8.270 nan 0.000 0.435 478 V N 0.961 120.773 119.914 -0.170 0.000 2.343 478 V HA -0.228 3.893 4.120 0.003 0.000 0.247 478 V C 2.179 178.227 176.094 -0.076 0.000 1.051 478 V CA 1.591 63.796 62.300 -0.159 0.000 1.036 478 V CB -0.408 31.265 31.823 -0.249 0.000 0.654 478 V HN 0.296 nan 8.190 nan 0.000 0.451 479 L N -0.136 121.058 121.223 -0.049 0.000 2.083 479 L HA -0.194 4.147 4.340 0.003 0.000 0.209 479 L C 2.364 179.245 176.870 0.018 0.000 1.083 479 L CA 1.538 56.378 54.840 -0.000 0.000 0.752 479 L CB -0.680 41.405 42.059 0.044 0.000 0.899 479 L HN 0.342 nan 8.230 nan 0.000 0.433 480 D N -0.143 120.272 120.400 0.025 0.000 2.178 480 D HA -0.170 4.472 4.640 0.003 0.000 0.201 480 D C 2.155 178.458 176.300 0.006 0.000 0.980 480 D CA 0.980 54.994 54.000 0.023 0.000 0.842 480 D CB -0.033 40.782 40.800 0.025 0.000 0.948 480 D HN 0.225 nan 8.370 nan 0.000 0.472 481 K N 0.225 120.619 120.400 -0.011 0.000 2.148 481 K HA -0.020 4.302 4.320 0.003 0.000 0.204 481 K C 2.170 178.760 176.600 -0.016 0.000 1.050 481 K CA 0.477 56.753 56.287 -0.019 0.000 0.942 481 K CB 0.020 32.499 32.500 -0.034 0.000 0.724 481 K HN 0.208 nan 8.250 nan 0.000 0.446 482 I N 0.283 120.845 120.570 -0.014 0.000 2.500 482 I HA -0.185 3.986 4.170 0.003 0.000 0.252 482 I C 2.014 178.132 176.117 0.002 0.000 1.142 482 I CA 0.910 62.203 61.300 -0.012 0.000 1.451 482 I CB -0.249 37.740 38.000 -0.018 0.000 1.093 482 I HN 0.076 nan 8.210 nan 0.000 0.430 483 T N 0.175 114.736 114.554 0.011 0.000 2.777 483 T HA -0.161 4.191 4.350 0.003 0.000 0.266 483 T C 1.492 176.209 174.700 0.027 0.000 1.040 483 T CA 1.466 63.578 62.100 0.021 0.000 1.141 483 T CB -0.285 68.600 68.868 0.028 0.000 0.868 483 T HN 0.272 nan 8.240 nan 0.000 0.444 484 D N 1.022 121.435 120.400 0.022 0.000 2.123 484 D HA -0.080 4.562 4.640 0.003 0.000 0.196 484 D C 2.322 178.650 176.300 0.047 0.000 0.992 484 D CA 1.300 55.317 54.000 0.028 0.000 0.833 484 D CB -0.594 40.210 40.800 0.007 0.000 0.954 484 D HN 0.350 nan 8.370 nan 0.000 0.455 485 T N 1.012 115.584 114.554 0.029 0.000 2.737 485 T HA -0.047 4.304 4.350 0.003 0.000 0.265 485 T C 2.240 176.990 174.700 0.084 0.000 1.038 485 T CA 0.373 62.503 62.100 0.050 0.000 1.144 485 T CB -0.296 68.580 68.868 0.012 0.000 0.866 485 T HN 0.117 nan 8.240 nan 0.000 0.434 486 L N 0.567 121.815 121.223 0.042 0.000 2.013 486 L HA -0.121 4.221 4.340 0.003 0.000 0.212 486 L C 2.562 179.454 176.870 0.037 0.000 1.073 486 L CA 1.177 56.033 54.840 0.027 0.000 0.753 486 L CB -0.542 41.523 42.059 0.010 0.000 0.890 486 L HN 0.253 nan 8.230 nan 0.000 0.432 487 I N -0.586 120.014 120.570 0.051 0.000 2.226 487 I HA -0.331 3.840 4.170 0.003 0.000 0.245 487 I C 2.507 178.659 176.117 0.058 0.000 1.100 487 I CA 1.732 63.061 61.300 0.048 0.000 1.374 487 I CB -1.222 36.810 38.000 0.054 0.000 1.057 487 I HN 0.416 nan 8.210 nan 0.000 0.413 488 H N 1.388 120.457 119.070 -0.003 0.000 2.290 488 H HA -0.165 4.393 4.556 0.003 0.000 0.298 488 H C 2.267 177.592 175.328 -0.006 0.000 1.087 488 H CA 1.880 57.926 56.048 -0.003 0.000 1.291 488 H CB -0.351 29.409 29.762 -0.003 0.000 1.369 488 H HN 0.197 nan 8.280 nan 0.000 0.492 489 L N -0.493 120.689 121.223 -0.068 0.000 2.043 489 L HA -0.254 4.087 4.340 0.003 0.000 0.212 489 L C 2.687 179.490 176.870 -0.111 0.000 1.075 489 L CA 1.899 56.674 54.840 -0.108 0.000 0.752 489 L CB -0.383 41.672 42.059 -0.008 0.000 0.891 489 L HN 0.455 nan 8.230 nan 0.000 0.432 490 M N -1.274 118.285 119.600 -0.068 0.000 2.200 490 M HA -0.116 4.365 4.480 0.003 0.000 0.265 490 M C 2.499 178.754 176.300 -0.074 0.000 1.066 490 M CA 1.576 56.840 55.300 -0.059 0.000 1.127 490 M CB -0.421 32.158 32.600 -0.036 0.000 1.379 490 M HN 0.285 nan 8.290 nan 0.000 0.420 491 A N 1.638 124.408 122.820 -0.084 0.000 1.902 491 A HA -0.212 4.110 4.320 0.003 0.000 0.217 491 A C 2.132 179.650 177.584 -0.110 0.000 1.181 491 A CA 2.100 54.089 52.037 -0.081 0.000 0.623 491 A CB -0.772 18.193 19.000 -0.058 0.000 0.818 491 A HN 0.598 nan 8.150 nan 0.000 0.443 492 K N -0.390 119.895 120.400 -0.190 0.000 2.365 492 K HA 0.197 4.519 4.320 0.003 0.000 0.199 492 K C 1.456 177.989 176.600 -0.111 0.000 1.045 492 K CA 1.112 57.289 56.287 -0.184 0.000 0.962 492 K CB -0.251 32.057 32.500 -0.319 0.000 0.759 492 K HN 0.262 nan 8.250 nan 0.000 0.469 493 A N 0.987 123.750 122.820 -0.094 0.000 2.251 493 A HA 0.304 4.626 4.320 0.003 0.000 0.209 493 A C 1.415 178.969 177.584 -0.049 0.000 1.187 493 A CA 0.399 52.400 52.037 -0.060 0.000 0.823 493 A CB -0.383 18.587 19.000 -0.050 0.000 0.846 493 A HN 0.598 nan 8.150 nan 0.000 0.486 494 G N -1.489 107.279 108.800 -0.053 0.000 2.132 494 G HA2 -0.167 3.795 3.960 0.003 0.000 0.234 494 G HA3 -0.167 3.795 3.960 0.003 0.000 0.234 494 G C -0.113 174.763 174.900 -0.041 0.000 0.989 494 G CA 0.122 45.197 45.100 -0.042 0.000 0.676 494 G HN 0.326 nan 8.290 nan 0.000 0.522 495 L N 1.997 123.192 121.223 -0.047 0.000 2.439 495 L HA 0.511 4.853 4.340 0.003 0.000 0.269 495 L C 1.774 178.612 176.870 -0.053 0.000 1.179 495 L CA 0.751 55.560 54.840 -0.051 0.000 0.828 495 L CB 0.616 42.641 42.059 -0.056 0.000 1.106 495 L HN 0.469 nan 8.230 nan 0.000 0.467 496 T N -0.214 114.304 114.554 -0.059 0.000 2.795 496 T HA 0.060 4.411 4.350 0.003 0.000 0.314 496 T C 1.428 176.078 174.700 -0.083 0.000 1.069 496 T CA -0.430 61.633 62.100 -0.061 0.000 1.071 496 T CB 0.359 69.190 68.868 -0.061 0.000 0.988 496 T HN 0.517 nan 8.240 nan 0.000 0.543 497 L N 0.467 121.650 121.223 -0.066 0.000 2.042 497 L HA -0.159 4.183 4.340 0.003 0.000 0.210 497 L C 3.067 179.822 176.870 -0.192 0.000 1.076 497 L CA 2.051 56.854 54.840 -0.062 0.000 0.749 497 L CB -0.598 41.460 42.059 -0.003 0.000 0.893 497 L HN 0.943 nan 8.230 nan 0.000 0.432 498 Q N -0.499 119.150 119.800 -0.252 0.000 2.079 498 Q HA -0.261 4.080 4.340 0.003 0.000 0.200 498 Q C 2.049 177.671 176.000 -0.630 0.000 0.974 498 Q CA 1.575 57.029 55.803 -0.582 0.000 0.840 498 Q CB 0.021 28.627 28.738 -0.219 0.000 0.898 498 Q HN 0.597 nan 8.270 nan 0.000 0.430 499 Q N -0.240 119.385 119.800 -0.292 0.000 2.167 499 Q HA -0.185 4.157 4.340 0.003 0.000 0.202 499 Q C 2.047 177.945 176.000 -0.169 0.000 0.970 499 Q CA 1.362 57.050 55.803 -0.191 0.000 0.855 499 Q CB 0.097 28.770 28.738 -0.107 0.000 0.911 499 Q HN 0.501 nan 8.270 nan 0.000 0.438 500 Q N -0.448 119.251 119.800 -0.169 0.000 2.083 500 Q HA -0.161 4.181 4.340 0.003 0.000 0.198 500 Q C 2.080 178.065 176.000 -0.025 0.000 0.969 500 Q CA 1.418 57.174 55.803 -0.078 0.000 0.838 500 Q CB -0.147 28.565 28.738 -0.043 0.000 0.900 500 Q HN 0.703 nan 8.270 nan 0.000 0.436 501 H N -0.452 118.620 119.070 0.002 0.000 2.428 501 H HA 0.012 4.569 4.556 0.003 0.000 0.296 501 H C 1.592 176.924 175.328 0.006 0.000 1.062 501 H CA 0.711 56.762 56.048 0.005 0.000 1.350 501 H CB 0.085 29.851 29.762 0.006 0.000 1.403 501 H HN 0.262 nan 8.280 nan 0.000 0.533 502 Q N 0.764 120.628 119.800 0.106 0.000 2.079 502 Q HA -0.078 4.263 4.340 0.003 0.000 0.200 502 Q C 2.584 178.622 176.000 0.064 0.000 0.974 502 Q CA 1.047 56.933 55.803 0.138 0.000 0.840 502 Q CB 0.050 28.802 28.738 0.023 0.000 0.898 502 Q HN 0.422 nan 8.270 nan 0.000 0.430 503 R N 0.473 120.982 120.500 0.015 0.000 2.092 503 R HA -0.144 4.198 4.340 0.003 0.000 0.231 503 R C 2.237 178.549 176.300 0.021 0.000 1.119 503 R CA 0.719 56.823 56.100 0.008 0.000 0.970 503 R CB -0.205 30.086 30.300 -0.016 0.000 0.864 503 R HN 0.184 nan 8.270 nan 0.000 0.440 504 L N 0.923 122.168 121.223 0.036 0.000 1.990 504 L HA -0.173 4.169 4.340 0.003 0.000 0.213 504 L C 2.257 179.155 176.870 0.048 0.000 1.072 504 L CA 2.363 57.228 54.840 0.042 0.000 0.755 504 L CB -0.817 41.279 42.059 0.060 0.000 0.889 504 L HN 0.267 nan 8.230 nan 0.000 0.432 505 A N -1.409 121.451 122.820 0.067 0.000 1.933 505 A HA -0.254 4.068 4.320 0.003 0.000 0.218 505 A C 2.162 179.782 177.584 0.059 0.000 1.175 505 A CA 1.739 53.814 52.037 0.062 0.000 0.628 505 A CB -0.573 18.469 19.000 0.070 0.000 0.814 505 A HN 0.673 nan 8.150 nan 0.000 0.444 506 Q N -0.327 119.505 119.800 0.054 0.000 2.084 506 Q HA -0.113 4.229 4.340 0.003 0.000 0.202 506 Q C 2.055 178.085 176.000 0.051 0.000 0.978 506 Q CA 1.575 57.409 55.803 0.052 0.000 0.844 506 Q CB -0.365 28.394 28.738 0.036 0.000 0.898 506 Q HN 0.690 nan 8.270 nan 0.000 0.426 507 L N 0.081 121.319 121.223 0.025 0.000 2.027 507 L HA -0.180 4.161 4.340 0.003 0.000 0.206 507 L C 2.236 179.133 176.870 0.044 0.000 1.074 507 L CA 0.955 55.799 54.840 0.006 0.000 0.745 507 L CB -0.421 41.622 42.059 -0.027 0.000 0.898 507 L HN 0.261 nan 8.230 nan 0.000 0.433 508 L N -0.550 120.702 121.223 0.049 0.000 2.201 508 L HA -0.175 4.167 4.340 0.003 0.000 0.212 508 L C 2.409 179.327 176.870 0.081 0.000 1.105 508 L CA 0.817 55.693 54.840 0.059 0.000 0.775 508 L CB -0.392 41.697 42.059 0.051 0.000 0.913 508 L HN 0.301 nan 8.230 nan 0.000 0.440 509 L N -0.390 120.890 121.223 0.095 0.000 2.217 509 L HA -0.157 4.185 4.340 0.003 0.000 0.211 509 L C 2.427 179.432 176.870 0.226 0.000 1.107 509 L CA 0.891 55.804 54.840 0.122 0.000 0.783 509 L CB -0.302 41.834 42.059 0.128 0.000 0.919 509 L HN 0.235 nan 8.230 nan 0.000 0.442 510 I N 0.028 120.742 120.570 0.240 0.000 2.335 510 I HA -0.324 3.848 4.170 0.003 0.000 0.251 510 I C 2.286 178.562 176.117 0.266 0.000 1.129 510 I CA 1.345 62.834 61.300 0.314 0.000 1.402 510 I CB -0.197 37.974 38.000 0.284 0.000 1.069 510 I HN 0.269 nan 8.210 nan 0.000 0.424 511 L N -0.414 120.910 121.223 0.169 0.000 2.201 511 L HA -0.164 4.177 4.340 0.003 0.000 0.212 511 L C 2.671 179.592 176.870 0.086 0.000 1.105 511 L CA 1.080 55.993 54.840 0.121 0.000 0.775 511 L CB -0.672 41.440 42.059 0.089 0.000 0.913 511 L HN 0.261 nan 8.230 nan 0.000 0.440 512 S N -0.817 114.910 115.700 0.045 0.000 2.368 512 S HA -0.177 4.294 4.470 0.003 0.000 0.224 512 S C 2.021 176.569 174.600 -0.086 0.000 1.029 512 S CA 0.887 59.053 58.200 -0.056 0.000 0.988 512 S CB -0.241 62.862 63.200 -0.161 0.000 0.838 512 S HN 0.471 nan 8.310 nan 0.000 0.462 513 H N 0.511 119.621 119.070 0.066 0.000 2.363 513 H HA 0.082 4.640 4.556 0.003 0.000 0.301 513 H C 2.239 177.619 175.328 0.087 0.000 1.074 513 H CA 1.530 57.621 56.048 0.071 0.000 1.354 513 H CB -0.321 29.473 29.762 0.054 0.000 1.397 513 H HN 0.425 nan 8.280 nan 0.000 0.516 514 I N 0.720 121.403 120.570 0.188 0.000 2.226 514 I HA -0.254 3.918 4.170 0.003 0.000 0.245 514 I C 2.841 178.993 176.117 0.058 0.000 1.100 514 I CA 0.975 62.337 61.300 0.102 0.000 1.374 514 I CB -0.085 37.977 38.000 0.104 0.000 1.057 514 I HN 0.055 nan 8.210 nan 0.000 0.413 515 R N 0.425 120.964 120.500 0.065 0.000 2.091 515 R HA -0.270 4.072 4.340 0.003 0.000 0.238 515 R C 2.370 178.702 176.300 0.053 0.000 1.136 515 R CA 1.927 58.052 56.100 0.041 0.000 0.959 515 R CB -0.653 29.676 30.300 0.048 0.000 0.856 515 R HN 0.383 nan 8.270 nan 0.000 0.437 516 H N -0.351 118.714 119.070 -0.009 0.000 2.319 516 H HA -0.071 4.486 4.556 0.001 0.000 0.299 516 H C 1.854 177.183 175.328 0.000 0.000 1.092 516 H CA 2.630 58.676 56.048 -0.004 0.000 1.302 516 H CB -0.091 29.673 29.762 0.003 0.000 1.373 516 H HN 0.193 nan 8.280 nan 0.000 0.497 517 M N -1.001 118.622 119.600 0.038 0.000 2.086 517 M HA -0.205 4.276 4.480 0.003 0.000 0.261 517 M C 2.661 178.899 176.300 -0.104 0.000 1.067 517 M CA 1.778 57.057 55.300 -0.036 0.000 1.116 517 M CB -0.368 32.231 32.600 -0.002 0.000 1.348 517 M HN 0.323 nan 8.290 nan 0.000 0.407 518 S N 0.771 116.399 115.700 -0.120 0.000 2.359 518 S HA -0.171 4.301 4.470 0.003 0.000 0.224 518 S C 1.666 176.141 174.600 -0.208 0.000 1.035 518 S CA 1.706 59.784 58.200 -0.203 0.000 1.018 518 S CB -0.348 62.717 63.200 -0.225 0.000 0.876 518 S HN 0.441 nan 8.310 nan 0.000 0.448 519 N N 1.263 119.864 118.700 -0.165 0.000 2.166 519 N HA -0.030 4.712 4.740 0.003 0.000 0.186 519 N C 1.718 177.136 175.510 -0.153 0.000 1.019 519 N CA 1.067 54.027 53.050 -0.150 0.000 0.856 519 N CB -0.286 38.136 38.487 -0.108 0.000 0.993 519 N HN 0.558 nan 8.380 nan 0.000 0.426 520 K N 0.069 120.357 120.400 -0.186 0.000 2.103 520 K HA 0.029 4.351 4.320 0.003 0.000 0.204 520 K C 2.060 178.707 176.600 0.078 0.000 1.052 520 K CA 0.946 57.176 56.287 -0.095 0.000 0.945 520 K CB -0.235 32.182 32.500 -0.137 0.000 0.722 520 K HN 0.165 nan 8.250 nan 0.000 0.443 521 G N 1.391 110.204 108.800 0.022 0.000 2.422 521 G HA2 -0.264 3.698 3.960 0.003 0.000 0.218 521 G HA3 -0.264 3.698 3.960 0.003 0.000 0.218 521 G C 1.478 176.406 174.900 0.048 0.000 1.146 521 G CA 0.590 45.727 45.100 0.061 0.000 0.769 521 G HN 0.123 nan 8.290 nan 0.000 0.547 522 M N 0.579 120.142 119.600 -0.062 0.000 2.213 522 M HA 0.052 4.534 4.480 0.003 0.000 0.263 522 M C 2.306 178.627 176.300 0.034 0.000 1.062 522 M CA 1.225 56.492 55.300 -0.055 0.000 1.105 522 M CB -0.205 32.272 32.600 -0.204 0.000 1.385 522 M HN 0.310 nan 8.290 nan 0.000 0.417 523 E N -1.567 118.627 120.200 -0.010 0.000 2.106 523 E HA -0.201 4.150 4.350 0.003 0.000 0.192 523 E C 1.796 178.367 176.600 -0.047 0.000 0.984 523 E CA 1.331 57.706 56.400 -0.041 0.000 0.806 523 E CB -0.228 29.378 29.700 -0.157 0.000 0.750 523 E HN 0.674 nan 8.360 nan 0.000 0.458 524 H N -0.032 119.073 119.070 0.059 0.000 2.428 524 H HA -0.030 4.528 4.556 0.003 0.000 0.296 524 H C 1.948 177.320 175.328 0.073 0.000 1.062 524 H CA 0.625 56.709 56.048 0.060 0.000 1.350 524 H CB 0.144 29.930 29.762 0.040 0.000 1.403 524 H HN 0.003 nan 8.280 nan 0.000 0.533 525 L N -0.463 120.877 121.223 0.194 0.000 2.017 525 L HA -0.219 4.123 4.340 0.003 0.000 0.208 525 L C 2.128 179.090 176.870 0.154 0.000 1.073 525 L CA 1.496 56.438 54.840 0.170 0.000 0.745 525 L CB -0.477 41.702 42.059 0.199 0.000 0.894 525 L HN 0.324 nan 8.230 nan 0.000 0.432 526 Y N -1.124 119.211 120.300 0.057 0.000 2.242 526 Y HA -0.255 4.297 4.550 0.004 0.000 0.291 526 Y C 2.842 178.760 175.900 0.030 0.000 1.137 526 Y CA 1.604 59.730 58.100 0.043 0.000 1.181 526 Y CB -0.280 38.197 38.460 0.028 0.000 0.989 526 Y HN 0.223 nan 8.280 nan 0.000 0.527 527 S N -0.026 115.682 115.700 0.014 0.000 2.356 527 S HA -0.246 4.226 4.470 0.003 0.000 0.223 527 S C 2.103 176.654 174.600 -0.082 0.000 1.032 527 S CA 1.665 59.831 58.200 -0.058 0.000 1.005 527 S CB -0.409 62.806 63.200 0.026 0.000 0.867 527 S HN 0.627 nan 8.310 nan 0.000 0.449 528 M N 1.111 120.704 119.600 -0.012 0.000 2.108 528 M HA -0.097 4.385 4.480 0.003 0.000 0.261 528 M C 1.134 177.405 176.300 -0.048 0.000 1.066 528 M CA 1.431 56.729 55.300 -0.004 0.000 1.107 528 M CB -0.493 32.133 32.600 0.043 0.000 1.356 528 M HN 0.368 nan 8.290 nan 0.000 0.406 532 N N 1.936 120.610 118.700 -0.043 0.000 2.699 532 N HA -0.195 4.547 4.740 0.003 0.000 0.256 532 N C 0.170 175.672 175.510 -0.013 0.000 0.993 532 N CA 0.764 53.798 53.050 -0.026 0.000 0.759 532 N CB -0.515 37.958 38.487 -0.024 0.000 0.906 532 N HN 0.208 nan 8.380 nan 0.000 0.541 533 V N 0.445 120.354 119.914 -0.009 0.000 2.806 533 V HA 0.149 4.271 4.120 0.003 0.000 0.239 533 V C 0.945 177.044 176.094 0.008 0.000 1.113 533 V CA 1.216 63.516 62.300 0.000 0.000 1.137 533 V CB 0.810 32.634 31.823 0.002 0.000 0.865 533 V HN 0.295 nan 8.190 nan 0.000 0.482 534 V N 0.664 120.585 119.914 0.011 0.000 2.509 534 V HA 0.607 4.729 4.120 0.003 0.000 0.284 534 V C -2.541 173.565 176.094 0.021 0.000 1.047 534 V CA -2.261 60.052 62.300 0.021 0.000 0.952 534 V CB 0.255 32.093 31.823 0.026 0.000 0.988 534 V HN 0.392 nan 8.190 nan 0.000 0.469 535 P HA 0.397 nan 4.420 nan 0.000 0.271 535 P C -0.846 176.471 177.300 0.028 0.000 1.233 535 P CA 0.233 63.347 63.100 0.025 0.000 0.764 535 P CB 0.303 32.021 31.700 0.030 0.000 0.825 536 L N 2.190 123.427 121.223 0.022 0.000 2.346 536 L HA 0.454 4.796 4.340 0.003 0.000 0.276 536 L C 0.821 177.698 176.870 0.012 0.000 1.006 536 L CA -0.813 54.041 54.840 0.024 0.000 0.817 536 L CB 1.873 43.948 42.059 0.027 0.000 1.272 536 L HN 0.327 nan 8.230 nan 0.000 0.421 537 S N -0.265 115.439 115.700 0.006 0.000 2.614 537 S HA 0.132 4.603 4.470 0.003 0.000 0.265 537 S C 0.513 175.102 174.600 -0.020 0.000 1.303 537 S CA -0.598 57.600 58.200 -0.004 0.000 1.000 537 S CB 1.199 64.395 63.200 -0.006 0.000 0.935 537 S HN 0.614 nan 8.310 nan 0.000 0.551 538 D N 0.229 120.618 120.400 -0.019 0.000 2.144 538 D HA -0.077 4.564 4.640 0.003 0.000 0.199 538 D C 1.676 177.948 176.300 -0.047 0.000 0.984 538 D CA 0.911 54.897 54.000 -0.023 0.000 0.834 538 D CB -0.388 40.403 40.800 -0.015 0.000 0.955 538 D HN 0.473 nan 8.370 nan 0.000 0.465 539 L N 0.109 121.292 121.223 -0.066 0.000 2.072 539 L HA -0.073 4.269 4.340 0.003 0.000 0.205 539 L C 1.963 178.716 176.870 -0.195 0.000 1.079 539 L CA 1.186 55.958 54.840 -0.113 0.000 0.752 539 L CB -0.541 41.454 42.059 -0.106 0.000 0.906 539 L HN -0.058 nan 8.230 nan 0.000 0.436 540 L N -0.588 120.527 121.223 -0.180 0.000 2.017 540 L HA -0.202 4.140 4.340 0.003 0.000 0.208 540 L C 2.463 179.246 176.870 -0.146 0.000 1.073 540 L CA 1.799 56.495 54.840 -0.240 0.000 0.745 540 L CB -0.925 41.073 42.059 -0.103 0.000 0.894 540 L HN 0.265 nan 8.230 nan 0.000 0.432 541 L N -1.018 120.168 121.223 -0.061 0.000 2.043 541 L HA -0.283 4.059 4.340 0.003 0.000 0.212 541 L C 2.436 179.300 176.870 -0.010 0.000 1.075 541 L CA 1.583 56.417 54.840 -0.009 0.000 0.752 541 L CB -0.575 41.485 42.059 0.001 0.000 0.891 541 L HN 0.392 nan 8.230 nan 0.000 0.432 542 E N -0.798 119.372 120.200 -0.051 0.000 2.152 542 E HA -0.166 4.185 4.350 0.003 0.000 0.192 542 E C 2.336 178.903 176.600 -0.056 0.000 0.983 542 E CA 0.785 57.162 56.400 -0.038 0.000 0.818 542 E CB 0.026 29.698 29.700 -0.047 0.000 0.758 542 E HN 0.370 nan 8.360 nan 0.000 0.467 543 M N 0.585 120.072 119.600 -0.189 0.000 2.117 543 M HA -0.135 4.347 4.480 0.003 0.000 0.262 543 M C 2.377 178.743 176.300 0.110 0.000 1.065 543 M CA 1.207 56.334 55.300 -0.288 0.000 1.114 543 M CB -0.860 31.065 32.600 -1.125 0.000 1.361 543 M HN 0.213 nan 8.290 nan 0.000 0.408 544 L N 0.019 121.318 121.223 0.128 0.000 2.017 544 L HA -0.260 4.082 4.340 0.003 0.000 0.208 544 L C 2.113 179.144 176.870 0.269 0.000 1.073 544 L CA 1.879 56.896 54.840 0.294 0.000 0.745 544 L CB -0.541 41.654 42.059 0.226 0.000 0.894 544 L HN 0.258 nan 8.230 nan 0.000 0.432 545 D N -0.036 120.467 120.400 0.172 0.000 2.182 545 D HA -0.188 4.454 4.640 0.003 0.000 0.201 545 D C 1.973 178.353 176.300 0.133 0.000 0.986 545 D CA 1.239 55.323 54.000 0.140 0.000 0.847 545 D CB 0.168 41.022 40.800 0.090 0.000 0.942 545 D HN 0.382 nan 8.370 nan 0.000 0.467 546 A N -0.472 122.436 122.820 0.147 0.000 2.178 546 A HA -0.096 4.225 4.320 0.003 0.000 0.218 546 A C 1.066 178.663 177.584 0.021 0.000 1.157 546 A CA 0.791 52.880 52.037 0.086 0.000 0.689 546 A CB -0.371 18.675 19.000 0.077 0.000 0.787 546 A HN 0.357 nan 8.150 nan 0.000 0.465 547 H N 0.000 119.131 119.070 0.102 0.000 2.539 547 H HA 0.000 4.557 4.556 0.002 0.000 0.296 547 H CA 0.000 56.092 56.048 0.073 0.000 1.023 547 H CB 0.000 29.822 29.762 0.100 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496